6-amino-5-bromo-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 114715
• Molecular Formular: C4H4BrN3O2
• Molecular Mass: 205.99746
• Monoisotopic Mass: 204.94868838
• SMILES: [nH]1c(c(c(=O)[nH]c1=O)Br)N
• Canonical SMILES: Nc1[nH]c(=O)[nH]c(=O)c1Br
• InChI: InChI=1S/C4H4BrN3O2/c5-1-2(6)7-4(10)8-3(1)9/h(H4,6,7,8,9,10)
• InChIKey: FSLBEEVCUZFKRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-bromo-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-5-bromo-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-Amino-5-bromo-1H-pyrimidine-2,4-dione; 6-amino-5-bromopyrimidine-2,4(1H,3H)-dione

Database IDs

• CAS Number: 6312-73-8
• MDL Number: MFCD00830386
• PubChem SID: 162099652
• PubChem CID: 80578

CALCULATED PROPERTIES

• Acid pKa: 8.019605
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.5323007
• LogD (pH = 7.4): -0.6232685
• Log P: -0.53099674
• Molar Refractivity: 46.5146 cm^3
• Polarizability: 13.915931 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.519

Product Information

• Purity: 95+%